First molecular electronic hyperpolarizability of series of pi-conjugated oxazole dyes in solution: an experimental and theoretical study

Autor(es)

Abegao, Luis M. G. ^{[1, 2]} ; Fonseca, Ruben D. ^{[3, 4]} ; Santos, Francisco A. ^[1] ; Rodrigues Jr, Jose J. ; Kamada, Kenji ^[5] ; Mendonca, Cleber R. ^[3] ; Piguel, Sandrine ^{[6, 7]} ; De Boni, Leonardo ^[3]

Afiliação do(s) autor(es)

^[1] Univ Fed Sergipe, Dept Fis, BR-49100000 Sao Cristovao, SE - Brazil

^[2] Yale Univ, Sch Med, Dept Radiol & Bioimaging, 300 Cedar St, New Haven, CT 06520 - USA

^[3] Univ Sao Paulo, Inst Fis Sao Carlos, CP 369, BR-13560970 Sao Carlos, SP - Brazil

^[4] Univ Popular Cesar, Dept Fis, Valledupar 2000004, Cesar - Colombia

^[5] Natl Inst Adv Ind Sci & Technol, Ikeda, Osaka 5638577 - Japan

^[6] Univ Paris Saclay, Univ Paris Sud, F-91405 Orsay - France

^[7] PSL Res Univ, CNRS, Inst Curie, INSERM, UMR9187 U1196, F-91405 Orsay - France

• Tipo de documento: Artigo Científico
• Fonte: RSC ADVANCES; v. 9, n. 45, p. 26476-26482, AUG 22 2019.
• Citações Web of Science: 2

Resumo

In this work, we report the experimental and theoretical first molecular electronic hyperpolarizability (beta(HRS)) of eleven pi-conjugated oxazoles compounds in toluene medium. The Hyper-Rayleigh Scattering (HRS) technique allowed the determination of the experimental dynamic beta(HRS) values, by exciting the compounds with a picosecond pulse trains from a Q-switched and mode-locked Nd:YAG laser tuned at 1064 nm. Theoretical predictions based on time-dependent density functional theory level using the Gaussian 09 program package were performed with three different functionals (B3LYP, CAM-B3LYP, and M06-2X), to calculate both static and dynamic theoretical beta(HRS) values. Good accordance was found between the experimental and theoretical values, in particular for the CAM-B3LYP and M06-2X functionals. (AU)

• Processo FAPESP: 16/20886-1 - Modernização da linha de Espectroscopia Óptica Não Linear ultrarrápida: Absorção transiente e chave kerr óptica com controle da polarização.
• Beneficiário: Leonardo de Boni
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 18/11283-7 - Fotônica não linear: espectroscopia e processamento avançado de materiais
• Beneficiário: Cleber Renato Mendonça
• Modalidade de apoio: Auxílio à Pesquisa - Temático